4-[[(1R)-2-hydroxy-1-phenylethyl]carbamoylamino]butanoic acid

C13H18N2O4 — CID 122022193

IUPAC4-[[(1R)-2-hydroxy-1-phenylethyl]carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)N[C@@H](CO)c1ccccc1
InChIInChI=1S/C13H18N2O4/c16-9-11(10-5-2-1-3-6-10)15-13(19)14-8-4-7-12(17)18/h1-3,5-6,11,16H,4,7-9H2,(H,17,18)(H2,14,15,19)/t11-/m0/s1
InChIKeyARAPVUUDWIMWTP-NSHDSACASA-N
MW266.30 g/mol
LogP0.88
Rot. Bonds7

About 4-[[(1R)-2-hydroxy-1-phenylethyl]carbamoylamino]butanoic acid

4-[[(1R)-2-hydroxy-1-phenylethyl]carbamoylamino]butanoic acid (PubChem CID 122022193) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-[[(1R)-2-hydroxy-1-phenylethyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[(1R)-2-hydroxy-1-phenylethyl]carbamoylamino]butanoic acid
PubChem CID122022193
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name4-[[(1R)-2-hydroxy-1-phenylethyl]carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)N[C@@H](CO)c1ccccc1
InChIInChI=1S/C13H18N2O4/c16-9-11(10-5-2-1-3-6-10)15-13(19)14-8-4-7-12(17)18/h1-3,5-6,11,16H,4,7-9H2,(H,17,18)(H2,14,15,19)/t11-/m0/s1
InChIKeyARAPVUUDWIMWTP-NSHDSACASA-N
XLogP0.88
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[(1R)-2-hydroxy-1-phenylethyl]carbamoylamino]butanoic acid with MolForge

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Related Compounds

1-butyl-3-[(1R)-2-hydroxy-1-phenylethyl]urea
CID 94740192
1-hexyl-3-[(1R)-2-hydroxy-1-phenylethyl]urea
CID 59924188
1-[(1S)-2-hydroxy-1-phenylethyl]-3-(3-phenylsulfanylpropyl)urea
CID 110005811
1-(2-hydroxy-1-phenylethyl)-3-(3-propan-2-yloxypropyl)urea
CID 110894791
4-[[2-(2-oxo-1-pyridinyl)-1-phenylethyl]carbamoylamino]butanoic acid
CID 122013493
3-[[(1R)-2-hydroxy-1-phenylethyl]carbamoylamino]-N,N-dimethylpropanamide
CID 122566906
4-(3-aminopropylcarbamoylamino)-4-phenylbutanoic acid
CID 62273317
4-[(3-hydroxy-2-phenylpropyl)carbamoylamino]butanoic acid
CID 122022299
4-[(4-hydroxy-4-phenylbutan-2-yl)carbamoylamino]butanoic acid
CID 122022223
1-[2-(2-fluorophenyl)ethyl]-3-(2-hydroxy-1-phenylethyl)urea
CID 110895025
1-[2-[benzyl(methyl)amino]ethyl]-3-(2-hydroxy-1-phenylethyl)urea
CID 110903342
1-(2-hydroxy-1-phenylethyl)-3-[3-(1H-indol-3-yl)propyl]urea
CID 111108824

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-2-hydroxy-1-phenylethyl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[(1R)-2-hydroxy-1-phenylethyl]carbamoylamino]butanoic acid (CID 122022193) is 4-[[(1R)-2-hydroxy-1-phenylethyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[(1R)-2-hydroxy-1-phenylethyl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[(1R)-2-hydroxy-1-phenylethyl]carbamoylamino]butanoic acid is O=C(O)CCCNC(=O)N[C@@H](CO)c1ccccc1.
What is the InChIKey of 4-[[(1R)-2-hydroxy-1-phenylethyl]carbamoylamino]butanoic acid?
The InChIKey is ARAPVUUDWIMWTP-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N2O4/c16-9-11(10-5-2-1-3-6-10)15-13(19)14-8-4-7-12(17)18/h1-3,5-6,11,16H,4,7-9H2,(H,17,18)(H2,14,15,19)/t11-/m0/s1.
What are the key properties of 4-[[(1R)-2-hydroxy-1-phenylethyl]carbamoylamino]butanoic acid?
4-[[(1R)-2-hydroxy-1-phenylethyl]carbamoylamino]butanoic acid has a molecular weight of 266.30 g/mol, XLogP of 0.88, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-2-hydroxy-1-phenylethyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122022193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).